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Compound Detail

CHEMBL5080654

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CCOC(=O)/C=C1\[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5080654
Phase Preclinical
Structure Type MOL
InChI Key ZUWVCRLPWWEGRD-LBVTXTQZSA-N
4
Targets
10
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
4.62
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31NO3
MW 405.54
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.42

Activity Summary

Ki 6 meas. best 9.2
EC50 3 meas. best 8.28
IC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 9.2 9.2 0.6 1
Mu-type opioid receptor
CHEMBL233
 EC50 8.28 7.83 5.2 3
D(2) dopamine receptor
CHEMBL217
 Ki 6.73 6.465 186.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 5.76 5.7 1720.0 2
D(3) dopamine receptor
CHEMBL234
 IC50 5.7 5.7 1995.3 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.26 5.26 5470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.633 nM 9.2 Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell... 34011153
Mu-type opioid receptor EC50 = 5.248 nM 8.28 Agonist activity at human mu opioid receptor expressed in HEK293T cells assessed... 34011153
Mu-type opioid receptor EC50 = 19.95 nM 7.7 Agonist activity at human mu opioid receptor expressed in HEK293T cells assessed... 34011153
Mu-type opioid receptor EC50 = 30.9 nM 7.51 Agonist activity at human mu opioid receptor expressed in HEK293T cells assessed... 34011153
D(2) dopamine receptor Ki = 186.0 nM 6.73 Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed ... 34011153
D(2) dopamine receptor Ki = 636.0 nM 6.2 Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed... 34011153
D(3) dopamine receptor Ki = 1720.0 nM 5.76 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed... 34011153
D(3) dopamine receptor IC50 = 1995.26 nM 5.7 Antagonist activity at human dopamine D3 opioid receptor expressed in HEK293T ce... 34011153
D(3) dopamine receptor Ki = 2300.0 nM 5.64 Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed ... 34011153
D(4) dopamine receptor Ki = 5470.0 nM 5.26 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed... 34011153

Literature References

PubMed DOI Target Context # Activities
34011153 10.1021/acs.jmedchem.1c00611 Mu-type opioid receptor 7
34011153 10.1021/acs.jmedchem.1c00611 D(3) dopamine receptor 5
34011153 10.1021/acs.jmedchem.1c00611 D(2) dopamine receptor 2
34011153 10.1021/acs.jmedchem.1c00611 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine